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5 papers
First-principles study of the dipole layer formation at metal-organic interfaces
Paul C. Rusu, Gianluca Giovannetti, Christ Weijtens +2
We study the dipole layer formed at metal-organic interfaces by means of first-principles calculations. Interface dipoles are monitored by calculating the work function change of A…
First-principles study of the interaction and charge transfer between graphene and metals
P. A. Khomyakov, G. Giovannetti, P. C. Rusu +3
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates usin…
Dipole Formation at Interfaces of Alkanethiolate Self-assembled Monolayers and Ag(111)
Paul C. Rusu, Gianluca Giovannetti, Geert Brocks
The formation of interface dipoles in self-assembled monolayers (SAMs) of --CH and --CF terminated short-chain alkanethiolates on Ag(111) is studied by means of density fun…
Surface Dipoles and Work Functions of Alkylthiolates and Fluorinated Alkylthiolates on Au(111)
P. C. Rusu, G. Brocks
We study the dipole formation at the surface formed by -CH3 and -CF3 terminated shortchain alkyl-thiolate monolayers on Au(111). In particular, we monitor the change in work functi…
Work functions of self-assembled monolayers on metal surfaces
Paul C. Rusu, Geert Brocks
Using first-principles calculations we show that the work function of noble metals can be decreased or increased by up to 2 eV upon the adsorption of self-assembled monolayers of o…